研究目的
Investigating solvent effects on the absorption and fluorescence spectra of Zaleplon to determine ground and excited state dipole moments and understand solute-solvent interactions.
研究成果
The excited state dipole moment of Zaleplon is higher than the ground state, indicating increased polarity and sensitivity to solvent effects. Solvent polarity dominantly affects the absorption band and Stokes shifts, while solvent basicity mainly influences the emission band. The findings provide insights into molecular interactions and spectroscopic behavior, with implications for understanding drug-solvent interactions in biological systems.
研究不足
The study assumes spherical Onsager cavity radius and does not fully account for specific solute-solvent interactions like hydrogen bonding in some methods. The use of implicit solvation in calculations may not capture all solvent effects accurately. Error in TD-DFT transition energies is typically around 30 nm.
1：Experimental Design and Method Selection:
The study used solvatochromic methods (Lippert–Mataga, Bakhshiev, Reichardt, McRae, Suppan) and multiple linear regression analyses (Kamlet–Taft and Catalan models) to analyze solvent effects. Theoretical calculations were performed using DFT and TD-DFT with Gaussian
2：Sample Selection and Data Sources:
Zaleplon (
3：7% purity) was donated by Belupo d.d. and used without further purification. 18 solvents of HPLC or spectroscopic grade were used, including water, DMSO, acetonitrile, etc. List of Experimental Equipment and Materials:
Varian Cary 50 spectrophotometer for absorption spectra, OLIS RSM 1000F spectrofluorometer for fluorescence spectra, Gaussian 09 software for quantum chemical calculations, Microsoft Excel for regression analyses.
4：Experimental Procedures and Operational Workflow:
Absorption and fluorescence spectra were recorded at room temperature with drug concentration at 10 μM. Stock solutions were prepared in each solvent, with auxiliary solvents used for poorly soluble cases. Each emission spectrum was an average of 10,000 measurements.
5：Data Analysis Methods:
Solvatochromic shifts were analyzed using linear correlations with solvent polarity functions. Multiple linear regression was applied to spectral data using Kamlet–Taft and Catalan parameters. DFT and TD-DFT calculations were used for theoretical dipole moments.
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